methyl 10-amino-5,9-dimethyldeca-2,8-dienoate

C13H23NO2 — CID 54405734

IUPACmethyl 10-amino-5,9-dimethyldeca-2,8-dienoate
SMILESCOC(=O)C=CCC(C)CCC=C(C)CN
InChIInChI=1S/C13H23NO2/c1-11(6-4-8-12(2)10-14)7-5-9-13(15)16-3/h5,8-9,11H,4,6-7,10,14H2,1-3H3
InChIKeyVQNLAEWVJISDGI-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.43
Rot. Bonds7

About methyl 10-amino-5,9-dimethyldeca-2,8-dienoate

methyl 10-amino-5,9-dimethyldeca-2,8-dienoate (PubChem CID 54405734) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 10-amino-5,9-dimethyldeca-2,8-dienoate.

Molecular Properties

Compound Namemethyl 10-amino-5,9-dimethyldeca-2,8-dienoate
PubChem CID54405734
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 10-amino-5,9-dimethyldeca-2,8-dienoate
SMILESCOC(=O)C=CCC(C)CCC=C(C)CN
InChIInChI=1S/C13H23NO2/c1-11(6-4-8-12(2)10-14)7-5-9-13(15)16-3/h5,8-9,11H,4,6-7,10,14H2,1-3H3
InChIKeyVQNLAEWVJISDGI-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
methyl (2E)-8-amino-5,9-dimethyldeca-2,9-dienoate
CID 19865148
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732
methyl (2E,4E)-3,7,10,11-tetramethyldodeca-2,4-dienoate
CID 21437627
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
methyl 5,5-dimethoxypent-2-enoate
CID 71373953
prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
CID 88841097
methyl 2,7,11-trimethyldodeca-2,4,10-trienoate
CID 54097352
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306

Frequently Asked Questions

What is the IUPAC name of methyl 10-amino-5,9-dimethyldeca-2,8-dienoate?
The IUPAC name of methyl 10-amino-5,9-dimethyldeca-2,8-dienoate (CID 54405734) is methyl 10-amino-5,9-dimethyldeca-2,8-dienoate.
What is the SMILES notation for methyl 10-amino-5,9-dimethyldeca-2,8-dienoate?
The canonical SMILES for methyl 10-amino-5,9-dimethyldeca-2,8-dienoate is COC(=O)C=CCC(C)CCC=C(C)CN.
What is the InChIKey of methyl 10-amino-5,9-dimethyldeca-2,8-dienoate?
The InChIKey is VQNLAEWVJISDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(6-4-8-12(2)10-14)7-5-9-13(15)16-3/h5,8-9,11H,4,6-7,10,14H2,1-3H3.
What are the key properties of methyl 10-amino-5,9-dimethyldeca-2,8-dienoate?
methyl 10-amino-5,9-dimethyldeca-2,8-dienoate has a molecular weight of 225.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-amino-5,9-dimethyldeca-2,8-dienoate is sourced from PubChem (CID 54405734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).